Theoretical studies of novel high energy density materials based on oxadiazoles

In this study, 32 energetic compounds were designed using oxadiazoles (1,2,5-oxadiazole, 1,3,4-oxadiazole) as the parent by inserting different groups as well as changing the bridge between the parent. These compounds had high density and excellent detonation properties. The electrostatic potentials of the designed compounds were analyzed using density functional theory (DFT). The structure, heat of formation (HOF), density, detonation performances (detonation pressure P, detonation velocity D, detonation heat Q), and thermal stability of each compound were systematically studied based on molecular dynamics. The results showed that the -N3 group has the greatest improvement in HOF. For the detonation performances, the directly linked -N=N- and -NH-NH- were beneficial when used as a bridge between 1,2,5-oxadiazole and 1,3,4-oxadiazole, and it can also be found that bridge changing had little effect on the trend of detonation performance, while energetic groups changing influenced differently. In general, the introduction of nitro groups contributes to the improvement of the detonation performance of the compounds. In this study, the compounds containing the highest amount of nitro groups were found to have better detonation performance than their counterparts and were not significantly different from RDX and HMX.